[Pw_forum] What files are needed when pw.x restarts? In what case the *.wfc files are need?

[gbliu]

Hi Hashemifar,

I just guess and expect that  wf_collect=.true. will collect *.wfc files 
from wfcdir to outdir after each iteration or at the end of run. Is this 
right? But it seems not.  As mentioned in last mail, *.wfc files don't 
appear in ourdir  anytime.

Best wishes
Liu Guibin


? 2011/7/27 14:13, Seyed Javad Hashemifar ??:
> Hello
> As far as I know, since pw.x uses iterative diagonalization method, in 
> addition to the charge density files, it needs to wave function files 
> also to restart a calculation. If there is no wave function file, then 
> you can set some atomic wave functions in namelist ELECTRONS:
>
> http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id2468572
>
> to restart your job, but in this case it will not be restarted exactly 
> from the position of interruption.
>
> If you set wf_collect=.true. then most likely you able to restart or 
> continue your parallel job with a different parallel setting (for 
> example on different number of processors).
> SJ Hashemifar
> ======================================
> Seyed Javad  Hashemifar
> Department of Physics, Isfahan University of Technology
> 84156-83111 Isfahan, Iran
> Tel: +98 311 391 2375     Fax:+98 311 3912376
> Email: hashemifar at cc.iut.ac.ir <mailto:hashemifar at cc.iut.ac.ir>
> Group Homepage: http://cmsgroup.iut.ac.ir
> Personal Homepage: http://hashemifar.iut.ac.ir
> ---------------------------------------------------------------------------
>
>
> On Wed, Jul 27, 2011 at 7:04 AM, gbliu <goodluck_1982 at 163.com 
> <mailto:goodluck_1982 at 163.com>> wrote:
>
>     Dear all,
>
>          Now I'm wondering what files are needed when pw.x restarts
>     from a interrupted run. Is a single file
>     outdir/prefix.save/charge-density.dat  enough? Are *.wfc files needed?
>          What's the function of the parameter "wf_collect = .true." ? 
>     I set outdir='./work' , wfcdir='/tmp', restart_mode='restart'.
>     Then *.wfc files exist  in /tmp.
>          I note that, when I set *wf_collect = .false.*, there are
>     files under ./work (case 1):
>             xxx.UPF
>             charge-density.dat
>             data-file.xml
>            K00001/eigenval.xml
>            K.....
>        and when I set *wf_collect = .true.*, there are files under
>     ./work (case 2):
>             xxx.UPF
>             charge-density.dat
>             data-file.xml
>             gvectors.dat
>            K00001/eigenval.xml
>            K00001/evc.dat
>            K00001/gkvectors.dat
>           K .....
>     What's the use of gvectors.dat files?
>      In case 1, because wf_collect=.false., *.wfc files keep existing
>     in /tmp,  when pw.x restarts, it can read wfc from /tmp.
>     However, in case 2, *.wfc files are removed from /tmp after run
>     and don't appear in ./work either, therefore when pw.x restarts,
>     it cannot read wfc from anywhere. Now that wf_collect=.true., how
>     are wfc files are collected and to where?
>     BTW:  in both cases, pw.x can read the existing charge density, is
>     this enough for a restarted run even if  no wfc files found?
>
>     Best wishes
>     Liu Gui-Bin
>     Dept. of Physics
>     The Universit of Hong Kong
>
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